CID 6365330

(1e,6e)-gamma-humulene

Structural Information

Molecular Formula
C15H24
SMILES
C/C/1=C\CCC(=C)/C=C/C(CCC1)(C)C
InChI
InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3/b12-10+,13-7+
InChIKey
FNXUOGPQAOCFKU-PVYBRLDNSA-N
Compound name
(1E,6E)-1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

99
Patents

204.1878 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.195076 146.2
[M+Na]+ 227.177018 152.4
[M-H]- 203.180524 147.4
[M+NH4]+ 222.221623 165.2
[M+K]+ 243.150958 150.4
[M+H-H2O]+ 187.185060 144.5
[M+HCOO]- 249.186001 165.5
[M+CH3COO]- 263.201651 184.0
[M+Na-2H]- 225.162466 148.9
[M]+ 204.18725142 140.2
[M]- 204.18834858 140.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe